5LL9
Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.298, 73.887, 91.285 |
Unit cell angles | 90.00, 108.76, 90.00 |
Refinement procedure
Resolution | 73.190 - 1.450 |
R-factor | 0.1742 |
Rwork | 0.171 |
R-free | 0.20400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jd0 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.287 |
Data reduction software | XDS |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.436 | 86.436 | 1.530 |
High resolution limit [Å] | 1.450 | 4.590 | 1.450 |
Rmerge | 0.045 | 0.022 | 0.414 |
Rmeas | 0.054 | ||
Rpim | 0.020 | ||
Total number of observations | 1174019 | ||
Number of reflections | 170401 | ||
<I/σ(I)> | 21.8 | 18.1 | 1.9 |
Completeness [%] | 99.1 | 98.9 | 99.2 |
Redundancy | 6.9 | 6.7 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer: 0.1M ammonium citrate (pH 7), 0.2M ammonium sulfate and 30% PEG4000 |